2 * Note: this file was generated by the Gromacs sse2_single kernel generator.
4 * This source code is part of
8 * Copyright (c) 2001-2012, The GROMACS Development Team
10 * Gromacs is a library for molecular simulation and trajectory analysis,
11 * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
12 * a full list of developers and information, check out http://www.gromacs.org
14 * This program is free software; you can redistribute it and/or modify it under
15 * the terms of the GNU Lesser General Public License as published by the Free
16 * Software Foundation; either version 2 of the License, or (at your option) any
19 * To help fund GROMACS development, we humbly ask that you cite
20 * the papers people have written on it - you can find them on the website.
28 #include "../nb_kernel.h"
29 #include "types/simple.h"
33 #include "gmx_math_x86_sse2_single.h"
34 #include "kernelutil_x86_sse2_single.h"
37 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_VF_sse2_single
38 * Electrostatics interaction: GeneralizedBorn
39 * VdW interaction: None
40 * Geometry: Particle-Particle
41 * Calculate force/pot: PotentialAndForce
44 nb_kernel_ElecGB_VdwNone_GeomP1P1_VF_sse2_single
45 (t_nblist * gmx_restrict nlist,
46 rvec * gmx_restrict xx,
47 rvec * gmx_restrict ff,
48 t_forcerec * gmx_restrict fr,
49 t_mdatoms * gmx_restrict mdatoms,
50 nb_kernel_data_t * gmx_restrict kernel_data,
51 t_nrnb * gmx_restrict nrnb)
53 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
54 * just 0 for non-waters.
55 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
56 * jnr indices corresponding to data put in the four positions in the SIMD register.
58 int i_shift_offset,i_coord_offset,outeriter,inneriter;
59 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
60 int jnrA,jnrB,jnrC,jnrD;
61 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
62 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
63 real shX,shY,shZ,rcutoff_scalar;
64 real *shiftvec,*fshift,*x,*f;
65 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
67 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
68 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
69 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
70 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
71 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
74 __m128 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
75 __m128 minushalf = _mm_set1_ps(-0.5);
76 real *invsqrta,*dvda,*gbtab;
78 __m128i ifour = _mm_set1_epi32(4);
79 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
81 __m128 dummy_mask,cutoff_mask;
82 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
83 __m128 one = _mm_set1_ps(1.0);
84 __m128 two = _mm_set1_ps(2.0);
90 jindex = nlist->jindex;
92 shiftidx = nlist->shift;
94 shiftvec = fr->shift_vec[0];
95 fshift = fr->fshift[0];
96 facel = _mm_set1_ps(fr->epsfac);
97 charge = mdatoms->chargeA;
99 invsqrta = fr->invsqrta;
101 gbtabscale = _mm_set1_ps(fr->gbtab.scale);
102 gbtab = fr->gbtab.data;
103 gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
105 /* Avoid stupid compiler warnings */
106 jnrA = jnrB = jnrC = jnrD = 0;
115 /* Start outer loop over neighborlists */
116 for(iidx=0; iidx<nri; iidx++)
118 /* Load shift vector for this list */
119 i_shift_offset = DIM*shiftidx[iidx];
120 shX = shiftvec[i_shift_offset+XX];
121 shY = shiftvec[i_shift_offset+YY];
122 shZ = shiftvec[i_shift_offset+ZZ];
124 /* Load limits for loop over neighbors */
125 j_index_start = jindex[iidx];
126 j_index_end = jindex[iidx+1];
128 /* Get outer coordinate index */
130 i_coord_offset = DIM*inr;
132 /* Load i particle coords and add shift vector */
133 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
134 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
135 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
137 fix0 = _mm_setzero_ps();
138 fiy0 = _mm_setzero_ps();
139 fiz0 = _mm_setzero_ps();
141 /* Load parameters for i particles */
142 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
143 isai0 = _mm_load1_ps(invsqrta+inr+0);
145 /* Reset potential sums */
146 velecsum = _mm_setzero_ps();
147 vgbsum = _mm_setzero_ps();
148 dvdasum = _mm_setzero_ps();
150 /* Start inner kernel loop */
151 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
154 /* Get j neighbor index, and coordinate index */
160 j_coord_offsetA = DIM*jnrA;
161 j_coord_offsetB = DIM*jnrB;
162 j_coord_offsetC = DIM*jnrC;
163 j_coord_offsetD = DIM*jnrD;
165 /* load j atom coordinates */
166 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
167 x+j_coord_offsetC,x+j_coord_offsetD,
170 /* Calculate displacement vector */
171 dx00 = _mm_sub_ps(ix0,jx0);
172 dy00 = _mm_sub_ps(iy0,jy0);
173 dz00 = _mm_sub_ps(iz0,jz0);
175 /* Calculate squared distance and things based on it */
176 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
178 rinv00 = gmx_mm_invsqrt_ps(rsq00);
180 /* Load parameters for j particles */
181 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
182 charge+jnrC+0,charge+jnrD+0);
183 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
184 invsqrta+jnrC+0,invsqrta+jnrD+0);
186 /**************************
187 * CALCULATE INTERACTIONS *
188 **************************/
190 r00 = _mm_mul_ps(rsq00,rinv00);
192 /* Compute parameters for interactions between i and j atoms */
193 qq00 = _mm_mul_ps(iq0,jq0);
195 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
196 isaprod = _mm_mul_ps(isai0,isaj0);
197 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
198 gbscale = _mm_mul_ps(isaprod,gbtabscale);
199 dvdaj = gmx_mm_load_4real_swizzle_ps(dvda+jnrA+0,dvda+jnrB+0,dvda+jnrC+0,dvda+jnrD+0);
201 /* Calculate generalized born table index - this is a separate table from the normal one,
202 * but we use the same procedure by multiplying r with scale and truncating to integer.
204 rt = _mm_mul_ps(r00,gbscale);
205 gbitab = _mm_cvttps_epi32(rt);
206 gbeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
207 gbitab = _mm_slli_epi32(gbitab,2);
209 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
210 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
211 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
212 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
213 _MM_TRANSPOSE4_PS(Y,F,G,H);
214 Heps = _mm_mul_ps(gbeps,H);
215 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
216 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
217 vgb = _mm_mul_ps(gbqqfactor,VV);
219 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
220 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
221 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
222 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
223 gmx_mm_store_4real_swizzle_ps(dvda+jnrA,dvda+jnrB,dvda+jnrC,dvda+jnrD,
224 _mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
225 velec = _mm_mul_ps(qq00,rinv00);
226 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
228 /* Update potential sum for this i atom from the interaction with this j atom. */
229 velecsum = _mm_add_ps(velecsum,velec);
230 vgbsum = _mm_add_ps(vgbsum,vgb);
234 /* Calculate temporary vectorial force */
235 tx = _mm_mul_ps(fscal,dx00);
236 ty = _mm_mul_ps(fscal,dy00);
237 tz = _mm_mul_ps(fscal,dz00);
239 /* Update vectorial force */
240 fix0 = _mm_add_ps(fix0,tx);
241 fiy0 = _mm_add_ps(fiy0,ty);
242 fiz0 = _mm_add_ps(fiz0,tz);
244 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
245 f+j_coord_offsetC,f+j_coord_offsetD,
248 /* Inner loop uses 58 flops */
254 /* Get j neighbor index, and coordinate index */
260 /* Sign of each element will be negative for non-real atoms.
261 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
262 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
264 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
265 jnrA = (jnrA>=0) ? jnrA : 0;
266 jnrB = (jnrB>=0) ? jnrB : 0;
267 jnrC = (jnrC>=0) ? jnrC : 0;
268 jnrD = (jnrD>=0) ? jnrD : 0;
270 j_coord_offsetA = DIM*jnrA;
271 j_coord_offsetB = DIM*jnrB;
272 j_coord_offsetC = DIM*jnrC;
273 j_coord_offsetD = DIM*jnrD;
275 /* load j atom coordinates */
276 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
277 x+j_coord_offsetC,x+j_coord_offsetD,
280 /* Calculate displacement vector */
281 dx00 = _mm_sub_ps(ix0,jx0);
282 dy00 = _mm_sub_ps(iy0,jy0);
283 dz00 = _mm_sub_ps(iz0,jz0);
285 /* Calculate squared distance and things based on it */
286 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
288 rinv00 = gmx_mm_invsqrt_ps(rsq00);
290 /* Load parameters for j particles */
291 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
292 charge+jnrC+0,charge+jnrD+0);
293 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
294 invsqrta+jnrC+0,invsqrta+jnrD+0);
296 /**************************
297 * CALCULATE INTERACTIONS *
298 **************************/
300 r00 = _mm_mul_ps(rsq00,rinv00);
301 r00 = _mm_andnot_ps(dummy_mask,r00);
303 /* Compute parameters for interactions between i and j atoms */
304 qq00 = _mm_mul_ps(iq0,jq0);
306 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
307 isaprod = _mm_mul_ps(isai0,isaj0);
308 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
309 gbscale = _mm_mul_ps(isaprod,gbtabscale);
310 dvdaj = gmx_mm_load_4real_swizzle_ps(dvda+jnrA+0,dvda+jnrB+0,dvda+jnrC+0,dvda+jnrD+0);
312 /* Calculate generalized born table index - this is a separate table from the normal one,
313 * but we use the same procedure by multiplying r with scale and truncating to integer.
315 rt = _mm_mul_ps(r00,gbscale);
316 gbitab = _mm_cvttps_epi32(rt);
317 gbeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
318 gbitab = _mm_slli_epi32(gbitab,2);
320 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
321 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
322 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
323 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
324 _MM_TRANSPOSE4_PS(Y,F,G,H);
325 Heps = _mm_mul_ps(gbeps,H);
326 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
327 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
328 vgb = _mm_mul_ps(gbqqfactor,VV);
330 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
331 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
332 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
333 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
334 gmx_mm_store_4real_swizzle_ps(dvda+jnrA,dvda+jnrB,dvda+jnrC,dvda+jnrD,
335 _mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
336 velec = _mm_mul_ps(qq00,rinv00);
337 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
339 /* Update potential sum for this i atom from the interaction with this j atom. */
340 velec = _mm_andnot_ps(dummy_mask,velec);
341 velecsum = _mm_add_ps(velecsum,velec);
342 vgb = _mm_andnot_ps(dummy_mask,vgb);
343 vgbsum = _mm_add_ps(vgbsum,vgb);
347 fscal = _mm_andnot_ps(dummy_mask,fscal);
349 /* Calculate temporary vectorial force */
350 tx = _mm_mul_ps(fscal,dx00);
351 ty = _mm_mul_ps(fscal,dy00);
352 tz = _mm_mul_ps(fscal,dz00);
354 /* Update vectorial force */
355 fix0 = _mm_add_ps(fix0,tx);
356 fiy0 = _mm_add_ps(fiy0,ty);
357 fiz0 = _mm_add_ps(fiz0,tz);
359 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
360 f+j_coord_offsetC,f+j_coord_offsetD,
363 /* Inner loop uses 59 flops */
366 /* End of innermost loop */
368 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
369 f+i_coord_offset,fshift+i_shift_offset);
372 /* Update potential energies */
373 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
374 gmx_mm_update_1pot_ps(vgbsum,kernel_data->energygrp_polarization+ggid);
375 dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
376 gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
378 /* Increment number of inner iterations */
379 inneriter += j_index_end - j_index_start;
381 /* Outer loop uses 12 flops */
384 /* Increment number of outer iterations */
387 /* Update outer/inner flops */
389 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VF,outeriter*12 + inneriter*59);
392 * Gromacs nonbonded kernel: nb_kernel_ElecGB_VdwNone_GeomP1P1_F_sse2_single
393 * Electrostatics interaction: GeneralizedBorn
394 * VdW interaction: None
395 * Geometry: Particle-Particle
396 * Calculate force/pot: Force
399 nb_kernel_ElecGB_VdwNone_GeomP1P1_F_sse2_single
400 (t_nblist * gmx_restrict nlist,
401 rvec * gmx_restrict xx,
402 rvec * gmx_restrict ff,
403 t_forcerec * gmx_restrict fr,
404 t_mdatoms * gmx_restrict mdatoms,
405 nb_kernel_data_t * gmx_restrict kernel_data,
406 t_nrnb * gmx_restrict nrnb)
408 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
409 * just 0 for non-waters.
410 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
411 * jnr indices corresponding to data put in the four positions in the SIMD register.
413 int i_shift_offset,i_coord_offset,outeriter,inneriter;
414 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
415 int jnrA,jnrB,jnrC,jnrD;
416 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
417 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
418 real shX,shY,shZ,rcutoff_scalar;
419 real *shiftvec,*fshift,*x,*f;
420 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
422 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
423 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
424 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
425 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
426 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
429 __m128 vgb,fgb,vgbsum,dvdasum,gbscale,gbtabscale,isaprod,gbqqfactor,gbinvepsdiff,dvdaj,gbeps,dvdatmp;
430 __m128 minushalf = _mm_set1_ps(-0.5);
431 real *invsqrta,*dvda,*gbtab;
433 __m128i ifour = _mm_set1_epi32(4);
434 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
436 __m128 dummy_mask,cutoff_mask;
437 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
438 __m128 one = _mm_set1_ps(1.0);
439 __m128 two = _mm_set1_ps(2.0);
445 jindex = nlist->jindex;
447 shiftidx = nlist->shift;
449 shiftvec = fr->shift_vec[0];
450 fshift = fr->fshift[0];
451 facel = _mm_set1_ps(fr->epsfac);
452 charge = mdatoms->chargeA;
454 invsqrta = fr->invsqrta;
456 gbtabscale = _mm_set1_ps(fr->gbtab.scale);
457 gbtab = fr->gbtab.data;
458 gbinvepsdiff = _mm_set1_ps((1.0/fr->epsilon_r) - (1.0/fr->gb_epsilon_solvent));
460 /* Avoid stupid compiler warnings */
461 jnrA = jnrB = jnrC = jnrD = 0;
470 /* Start outer loop over neighborlists */
471 for(iidx=0; iidx<nri; iidx++)
473 /* Load shift vector for this list */
474 i_shift_offset = DIM*shiftidx[iidx];
475 shX = shiftvec[i_shift_offset+XX];
476 shY = shiftvec[i_shift_offset+YY];
477 shZ = shiftvec[i_shift_offset+ZZ];
479 /* Load limits for loop over neighbors */
480 j_index_start = jindex[iidx];
481 j_index_end = jindex[iidx+1];
483 /* Get outer coordinate index */
485 i_coord_offset = DIM*inr;
487 /* Load i particle coords and add shift vector */
488 ix0 = _mm_set1_ps(shX + x[i_coord_offset+DIM*0+XX]);
489 iy0 = _mm_set1_ps(shY + x[i_coord_offset+DIM*0+YY]);
490 iz0 = _mm_set1_ps(shZ + x[i_coord_offset+DIM*0+ZZ]);
492 fix0 = _mm_setzero_ps();
493 fiy0 = _mm_setzero_ps();
494 fiz0 = _mm_setzero_ps();
496 /* Load parameters for i particles */
497 iq0 = _mm_mul_ps(facel,_mm_load1_ps(charge+inr+0));
498 isai0 = _mm_load1_ps(invsqrta+inr+0);
500 dvdasum = _mm_setzero_ps();
502 /* Start inner kernel loop */
503 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
506 /* Get j neighbor index, and coordinate index */
512 j_coord_offsetA = DIM*jnrA;
513 j_coord_offsetB = DIM*jnrB;
514 j_coord_offsetC = DIM*jnrC;
515 j_coord_offsetD = DIM*jnrD;
517 /* load j atom coordinates */
518 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
519 x+j_coord_offsetC,x+j_coord_offsetD,
522 /* Calculate displacement vector */
523 dx00 = _mm_sub_ps(ix0,jx0);
524 dy00 = _mm_sub_ps(iy0,jy0);
525 dz00 = _mm_sub_ps(iz0,jz0);
527 /* Calculate squared distance and things based on it */
528 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
530 rinv00 = gmx_mm_invsqrt_ps(rsq00);
532 /* Load parameters for j particles */
533 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
534 charge+jnrC+0,charge+jnrD+0);
535 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
536 invsqrta+jnrC+0,invsqrta+jnrD+0);
538 /**************************
539 * CALCULATE INTERACTIONS *
540 **************************/
542 r00 = _mm_mul_ps(rsq00,rinv00);
544 /* Compute parameters for interactions between i and j atoms */
545 qq00 = _mm_mul_ps(iq0,jq0);
547 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
548 isaprod = _mm_mul_ps(isai0,isaj0);
549 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
550 gbscale = _mm_mul_ps(isaprod,gbtabscale);
551 dvdaj = gmx_mm_load_4real_swizzle_ps(dvda+jnrA+0,dvda+jnrB+0,dvda+jnrC+0,dvda+jnrD+0);
553 /* Calculate generalized born table index - this is a separate table from the normal one,
554 * but we use the same procedure by multiplying r with scale and truncating to integer.
556 rt = _mm_mul_ps(r00,gbscale);
557 gbitab = _mm_cvttps_epi32(rt);
558 gbeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
559 gbitab = _mm_slli_epi32(gbitab,2);
561 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
562 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
563 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
564 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
565 _MM_TRANSPOSE4_PS(Y,F,G,H);
566 Heps = _mm_mul_ps(gbeps,H);
567 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
568 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
569 vgb = _mm_mul_ps(gbqqfactor,VV);
571 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
572 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
573 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
574 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
575 gmx_mm_store_4real_swizzle_ps(dvda+jnrA,dvda+jnrB,dvda+jnrC,dvda+jnrD,
576 _mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
577 velec = _mm_mul_ps(qq00,rinv00);
578 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
582 /* Calculate temporary vectorial force */
583 tx = _mm_mul_ps(fscal,dx00);
584 ty = _mm_mul_ps(fscal,dy00);
585 tz = _mm_mul_ps(fscal,dz00);
587 /* Update vectorial force */
588 fix0 = _mm_add_ps(fix0,tx);
589 fiy0 = _mm_add_ps(fiy0,ty);
590 fiz0 = _mm_add_ps(fiz0,tz);
592 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
593 f+j_coord_offsetC,f+j_coord_offsetD,
596 /* Inner loop uses 56 flops */
602 /* Get j neighbor index, and coordinate index */
608 /* Sign of each element will be negative for non-real atoms.
609 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
610 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
612 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
613 jnrA = (jnrA>=0) ? jnrA : 0;
614 jnrB = (jnrB>=0) ? jnrB : 0;
615 jnrC = (jnrC>=0) ? jnrC : 0;
616 jnrD = (jnrD>=0) ? jnrD : 0;
618 j_coord_offsetA = DIM*jnrA;
619 j_coord_offsetB = DIM*jnrB;
620 j_coord_offsetC = DIM*jnrC;
621 j_coord_offsetD = DIM*jnrD;
623 /* load j atom coordinates */
624 gmx_mm_load_1rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
625 x+j_coord_offsetC,x+j_coord_offsetD,
628 /* Calculate displacement vector */
629 dx00 = _mm_sub_ps(ix0,jx0);
630 dy00 = _mm_sub_ps(iy0,jy0);
631 dz00 = _mm_sub_ps(iz0,jz0);
633 /* Calculate squared distance and things based on it */
634 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
636 rinv00 = gmx_mm_invsqrt_ps(rsq00);
638 /* Load parameters for j particles */
639 jq0 = gmx_mm_load_4real_swizzle_ps(charge+jnrA+0,charge+jnrB+0,
640 charge+jnrC+0,charge+jnrD+0);
641 isaj0 = gmx_mm_load_4real_swizzle_ps(invsqrta+jnrA+0,invsqrta+jnrB+0,
642 invsqrta+jnrC+0,invsqrta+jnrD+0);
644 /**************************
645 * CALCULATE INTERACTIONS *
646 **************************/
648 r00 = _mm_mul_ps(rsq00,rinv00);
649 r00 = _mm_andnot_ps(dummy_mask,r00);
651 /* Compute parameters for interactions between i and j atoms */
652 qq00 = _mm_mul_ps(iq0,jq0);
654 /* GENERALIZED BORN AND COULOMB ELECTROSTATICS */
655 isaprod = _mm_mul_ps(isai0,isaj0);
656 gbqqfactor = _mm_xor_ps(signbit,_mm_mul_ps(qq00,_mm_mul_ps(isaprod,gbinvepsdiff)));
657 gbscale = _mm_mul_ps(isaprod,gbtabscale);
658 dvdaj = gmx_mm_load_4real_swizzle_ps(dvda+jnrA+0,dvda+jnrB+0,dvda+jnrC+0,dvda+jnrD+0);
660 /* Calculate generalized born table index - this is a separate table from the normal one,
661 * but we use the same procedure by multiplying r with scale and truncating to integer.
663 rt = _mm_mul_ps(r00,gbscale);
664 gbitab = _mm_cvttps_epi32(rt);
665 gbeps = _mm_sub_ps(rt,_mm_cvtepi32_ps(gbitab));
666 gbitab = _mm_slli_epi32(gbitab,2);
668 Y = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,0) );
669 F = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,1) );
670 G = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,2) );
671 H = _mm_load_ps( gbtab + gmx_mm_extract_epi32(gbitab,3) );
672 _MM_TRANSPOSE4_PS(Y,F,G,H);
673 Heps = _mm_mul_ps(gbeps,H);
674 Fp = _mm_add_ps(F,_mm_mul_ps(gbeps,_mm_add_ps(G,Heps)));
675 VV = _mm_add_ps(Y,_mm_mul_ps(gbeps,Fp));
676 vgb = _mm_mul_ps(gbqqfactor,VV);
678 FF = _mm_add_ps(Fp,_mm_mul_ps(gbeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
679 fgb = _mm_mul_ps(gbqqfactor,_mm_mul_ps(FF,gbscale));
680 dvdatmp = _mm_mul_ps(minushalf,_mm_add_ps(vgb,_mm_mul_ps(fgb,r00)));
681 dvdasum = _mm_add_ps(dvdasum,dvdatmp);
682 gmx_mm_store_4real_swizzle_ps(dvda+jnrA,dvda+jnrB,dvda+jnrC,dvda+jnrD,
683 _mm_mul_ps(dvdatmp,_mm_mul_ps(isaj0,isaj0)));
684 velec = _mm_mul_ps(qq00,rinv00);
685 felec = _mm_mul_ps(_mm_sub_ps(_mm_mul_ps(velec,rinv00),fgb),rinv00);
689 fscal = _mm_andnot_ps(dummy_mask,fscal);
691 /* Calculate temporary vectorial force */
692 tx = _mm_mul_ps(fscal,dx00);
693 ty = _mm_mul_ps(fscal,dy00);
694 tz = _mm_mul_ps(fscal,dz00);
696 /* Update vectorial force */
697 fix0 = _mm_add_ps(fix0,tx);
698 fiy0 = _mm_add_ps(fiy0,ty);
699 fiz0 = _mm_add_ps(fiz0,tz);
701 gmx_mm_decrement_1rvec_4ptr_swizzle_ps(f+j_coord_offsetA,f+j_coord_offsetB,
702 f+j_coord_offsetC,f+j_coord_offsetD,
705 /* Inner loop uses 57 flops */
708 /* End of innermost loop */
710 gmx_mm_update_iforce_1atom_swizzle_ps(fix0,fiy0,fiz0,
711 f+i_coord_offset,fshift+i_shift_offset);
713 dvdasum = _mm_mul_ps(dvdasum, _mm_mul_ps(isai0,isai0));
714 gmx_mm_update_1pot_ps(dvdasum,dvda+inr);
716 /* Increment number of inner iterations */
717 inneriter += j_index_end - j_index_start;
719 /* Outer loop uses 10 flops */
722 /* Increment number of outer iterations */
725 /* Update outer/inner flops */
727 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_F,outeriter*10 + inneriter*57);